# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b015cd4-f173-4b1e-9cec-50a73be5dd0e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for AgI / P4/nmm (129) / materials id 567809](https://mdr.nims.go.jp/datasets/e235003c-e7fe-4346-869b-6702a711abff) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.318639780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.318639780000000, 0.000000000000000 ] # b - 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symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.706926630000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.293073370000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 12.955919339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.955919339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.101586019999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: I # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.431024456666667 ] mass: 126.904470 reduced_to: 82 - symbol: I # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.431024456666667 ] mass: 126.904470 reduced_to: 82 - symbol: I # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.431024456666667 ] mass: 126.904470 reduced_to: 82 - symbol: I # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.431024456666667 ] mass: 126.904470 reduced_to: 82 - symbol: I # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.431024456666667 ] mass: 126.904470 reduced_to: 82 - symbol: I # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.764357790000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764357790000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.764357790000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.764357790000000 ] mass: 126.904470 reduced_to: 82 - 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